3-(2-{3-[(dimethylamino)methyl]phenyl}-1H-imidazol-1-yl)-N,2-dimethylpropanamide

• ChemBase编号: 450544
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(c(ncc1)c1cc(CN(C)C)ccc1)CC(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(Cn1ccnc1c1cccc(c1)CN(C)C)C
• InChI: InChI=1S/C17H24N4O/c1-13(17(22)18-2)11-21-9-8-19-16(21)15-7-5-6-14(10-15)12-20(3)4/h5-10,13H,11-12H2,1-4H3,(H,18,22)
• InChIKey: JEHCTRVKLNQDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[(dimethylamino)methyl]phenyl}-1H-imidazol-1-yl)-N,2-dimethylpropanamide
• IUPAC传统名: 3-(2-{3-[(dimethylamino)methyl]phenyl}imidazol-1-yl)-N,2-dimethylpropanamide
• 别名: 3-(2-{3-[(dimethylamino)methyl]phenyl}-1H-imidazol-1-yl)-N,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.878858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9877982
• LogD (pH = 7.4): 0.09820247
• Log P: 1.7193346
• 摩尔折射率: 99.6312 cm^3
• 极化性: 34.881454 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6